N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide

• ChemBase编号: 501766
• 分子式: C23H24FNO3
• 平均质量: 381.4399632
• 单一同位素质量: 381.17402185
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)C1CCC1)c1cc(C(=O)C)ccc1F
• Canonical SMILES: O=C(C1CCC1)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C23H24FNO3/c1-13-8-17-10-18(12-25-23(27)15-4-3-5-15)28-22(17)20(9-13)19-11-16(14(2)26)6-7-21(19)24/h6-9,11,15,18H,3-5,10,12H2,1-2H3,(H,25,27)
• InChIKey: DWDYVIGFGOYQRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.758109
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.022454
• LogD (pH = 7.4): 4.022454
• Log P: 4.022454
• 摩尔折射率: 105.6914 cm^3
• 极化性: 41.582027 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.84
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5